PubChemLite - Amg-487 metabolite m3 (C30H24F3N5O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC=C(C=C3)O)N(CC4=C[N+](=CC=C4)[O-])C(=O)CC5=CC=C(C=C5)OC(F)(F)F

InChI

InChI=1S/C30H24F3N5O5/c1-19(28-35-27-25(5-2-14-34-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-3-15-36(42)17-21)26(40)16-20-6-12-24(13-7-20)43-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1

InChIKey

GJYSTNPOXMTWIE-LJQANCHMSA-N

Compound name

N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	592.18028	223.4
[M+Na]+	614.16222	235.9
[M+NH4]+	609.20682	224.6
[M+K]+	630.13616	233.0
[M-H]-	590.16572	225.2
[M+Na-2H]-	612.14767	230.3
[M]+	591.17245	225.3
[M]-	591.17355	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.18028

223.4

[M+Na]+

614.16222

235.9

[M+NH4]+

609.20682

224.6

[M+K]+

630.13616

233.0

[M-H]-

590.16572

225.2

[M+Na-2H]-

612.14767

230.3

[M]+

591.17245

225.3

[M]-

591.17355

225.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Amg-487 metabolite m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe